O-methyl N-(4-cyano-3-methylphenyl)carbamothioate

C10H10N2OS — CID 145054774

IUPACO-methyl N-(4-cyano-3-methylphenyl)carbamothioate
SMILESCOC(=S)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C10H10N2OS/c1-7-5-9(12-10(14)13-2)4-3-8(7)6-11/h3-5H,1-2H3,(H,12,14)
InChIKeyLAYKCQREYWZUES-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.21
Rot. Bonds1

About O-methyl N-(4-cyano-3-methylphenyl)carbamothioate

O-methyl N-(4-cyano-3-methylphenyl)carbamothioate (PubChem CID 145054774) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is O-methyl N-(4-cyano-3-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-methyl N-(4-cyano-3-methylphenyl)carbamothioate
PubChem CID145054774
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC NameO-methyl N-(4-cyano-3-methylphenyl)carbamothioate
SMILESCOC(=S)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C10H10N2OS/c1-7-5-9(12-10(14)13-2)4-3-8(7)6-11/h3-5H,1-2H3,(H,12,14)
InChIKeyLAYKCQREYWZUES-UHFFFAOYSA-N
XLogP2.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-cyano-3-methylbenzenecarbothioamide
CID 91875267
4-hydrazinyl-2-methylbenzonitrile;hydrochloride
CID 46915033
4-(2-chlorohydrazinyl)-2-methylbenzonitrile
CID 22118357
2-cyano-N-(4-cyano-3-methylphenyl)-3-hydroxybut-2-enamide
CID 67673624
3-bromo-N-(4-cyano-3-methylphenyl)-2-methylpropanamide
CID 163632628
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-(4-chloroanilino)-2-methylbenzonitrile
CID 81277228
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
CID 81274455
2-methyl-4-(2-methylbutan-2-ylamino)benzonitrile
CID 81277441

Frequently Asked Questions

What is the IUPAC name of O-methyl N-(4-cyano-3-methylphenyl)carbamothioate?
The IUPAC name of O-methyl N-(4-cyano-3-methylphenyl)carbamothioate (CID 145054774) is O-methyl N-(4-cyano-3-methylphenyl)carbamothioate.
What is the SMILES notation for O-methyl N-(4-cyano-3-methylphenyl)carbamothioate?
The canonical SMILES for O-methyl N-(4-cyano-3-methylphenyl)carbamothioate is COC(=S)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of O-methyl N-(4-cyano-3-methylphenyl)carbamothioate?
The InChIKey is LAYKCQREYWZUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-7-5-9(12-10(14)13-2)4-3-8(7)6-11/h3-5H,1-2H3,(H,12,14).
What are the key properties of O-methyl N-(4-cyano-3-methylphenyl)carbamothioate?
O-methyl N-(4-cyano-3-methylphenyl)carbamothioate has a molecular weight of 206.27 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-(4-cyano-3-methylphenyl)carbamothioate is sourced from PubChem (CID 145054774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).